CID 71598009

Nqvsltcavk

Structural Information

Molecular Formula
C44H79N13O15S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C44H79N13O15S/c1-19(2)15-27(52-39(66)28(17-58)53-42(69)33(21(5)6)56-37(64)25(12-13-30(47)60)50-36(63)24(46)16-31(48)61)38(65)57-34(23(8)59)43(70)54-29(18-73)40(67)49-22(7)35(62)55-32(20(3)4)41(68)51-26(44(71)72)11-9-10-14-45/h19-29,32-34,58-59,73H,9-18,45-46H2,1-8H3,(H2,47,60)(H2,48,61)(H,49,67)(H,50,63)(H,51,68)(H,52,66)(H,53,69)(H,54,70)(H,55,62)(H,56,64)(H,57,65)(H,71,72)/t22-,23+,24-,25-,26-,27-,28-,29-,32-,33-,34-/m0/s1
InChIKey
WYHGCALIXSDDBD-VRSKIQJQSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

1061.554 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5613 327.7
[M+Na]+ 1084.5432 315.2
[M-H]- 1060.5467 336.0
[M+NH4]+ 1079.5878 326.8
[M+K]+ 1100.5172 316.4
[M+H-H2O]+ 1044.5513 303.2
[M+HCOO]- 1106.5522 325.3
[M+CH3COO]- 1120.5679 325.9
[M+Na-2H]- 1082.5287 373.7
[M]+ 1061.5535 354.5
[M]- 1061.5545 354.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.