CID 129905156

(3s)-7-amino-3-[[(1r)-1-[[(3r)-3-[[(3s)-7-amino-3-[[(1r)-1-[[(3r)-3-[[(3s)-7-amino-3-[[(1r)-1-[[(3r)-3-amino-4-methyl-hexanoyl]amino]propyl]carbamoylamino]heptanoyl]amino]-4-methyl-hexanoyl]amino]propyl]carbamoylamino]heptanoyl]amino]-4-methyl-hexanoyl]amino]propyl]carbamoylamino]heptanamide

Structural Information

Molecular Formula
C54H108N16O9
SMILES
CC[C@H](NC(=O)C[C@H](C(C)CC)N)NC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CC)NC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CC)NC(=O)N[C@@H](CCCCN)CC(=O)N)C(C)CC)C(C)CC
InChI
InChI=1S/C54H108N16O9/c1-10-34(7)40(58)31-49(74)65-44(13-4)68-53(78)61-38(23-17-20-26-56)29-47(72)64-42(36(9)12-3)33-51(76)67-46(15-6)70-54(79)62-39(24-18-21-27-57)30-48(73)63-41(35(8)11-2)32-50(75)66-45(14-5)69-52(77)60-37(28-43(59)71)22-16-19-25-55/h34-42,44-46H,10-33,55-58H2,1-9H3,(H2,59,71)(H,63,73)(H,64,72)(H,65,74)(H,66,75)(H,67,76)(H2,60,69,77)(H2,61,68,78)(H2,62,70,79)/t34?,35?,36?,37-,38-,39-,40+,41+,42+,44+,45+,46+/m0/s1
InChIKey
JYIBEQATAMRGKY-PKXFPEIMSA-N
Compound name
(3S)-7-amino-3-[[(1R)-1-[[(3R)-3-[[(3S)-7-amino-3-[[(1R)-1-[[(3R)-3-[[(3S)-7-amino-3-[[(1R)-1-[[(3R)-3-amino-4-methylhexanoyl]amino]propyl]carbamoylamino]heptanoyl]amino]-4-methylhexanoyl]amino]propyl]carbamoylamino]heptanoyl]amino]-4-methylhexanoyl]amino]propyl]carbamoylamino]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1124.8485 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.8558 329.5
[M+Na]+ 1147.8377 318.5
[M-H]- 1123.8412 333.9
[M+NH4]+ 1142.8823 328.4
[M+K]+ 1163.8117 321.7
[M+H-H2O]+ 1107.8458 305.4
[M+HCOO]- 1169.8467 326.7
[M+CH3COO]- 1183.8624 327.3
[M+Na-2H]- 1145.8232 378.8
[M]+ 1124.8480 356.1
[M]- 1124.8490 356.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.