CID 57392015

Pdc31

Structural Information

Molecular Formula
C45H71N13O13
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](CC1=CN=CN1)C(=O)N[C@H](CCCNC(=O)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C45H71N13O13/c1-5-25(4)37(47)43(68)58-31(17-24(2)3)38(63)51-22-35(60)53-33(19-27-21-49-23-52-27)41(66)54-29(10-8-16-50-45(48)71)39(64)57-34(20-36(61)62)42(67)56-32(18-26-11-13-28(59)14-12-26)40(65)55-30(44(69)70)9-6-7-15-46/h11-14,21,23-25,29-34,37,59H,5-10,15-20,22,46-47H2,1-4H3,(H,49,52)(H,51,63)(H,53,60)(H,54,66)(H,55,65)(H,56,67)(H,57,64)(H,58,68)(H,61,62)(H,69,70)(H3,48,50,71)/t25-,29-,30-,31-,32-,33-,34-,37-/m1/s1
InChIKey
IVQBXMPXSLAIFC-OSMHAOILSA-N
Compound name
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1001.5294 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5367 312.4
[M+Na]+ 1024.5186 303.6
[M-H]- 1000.5221 316.5
[M+NH4]+ 1019.5632 311.9
[M+K]+ 1040.4926 305.7
[M+H-H2O]+ 984.52666 285.6
[M+HCOO]- 1046.5276 310.7
[M+CH3COO]- 1060.5433 312.0
[M+Na-2H]- 1022.5041 349.6
[M]+ 1001.5289 342.3
[M]- 1001.5299 342.3
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.