CID 16746891

Agr

Structural Information

Molecular Formula
C38H63N15O12S2
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)N
InChI
InChI=1S/C38H63N15O12S2/c1-18(47-31(59)22(39)16-66)29(57)46-14-28(56)49-23(5-3-11-44-37(40)41)32(60)50-24(6-4-12-45-38(42)43)33(61)52-26(15-54)35(63)48-19(2)30(58)51-25(13-20-7-9-21(55)10-8-20)34(62)53-27(17-67)36(64)65/h7-10,18-19,22-27,54-55,66-67H,3-6,11-17,39H2,1-2H3,(H,46,57)(H,47,59)(H,48,63)(H,49,56)(H,50,60)(H,51,58)(H,52,61)(H,53,62)(H,64,65)(H4,40,41,44)(H4,42,43,45)/t18-,19-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
MFOQZVBTICLRRI-KWOAWZLCSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

985.4222 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.42948 311.5
[M+Na]+ 1008.4114 304.4
[M-H]- 984.41492 317.5
[M+NH4]+ 1003.4560 312.6
[M+K]+ 1024.3854 307.4
[M+H-H2O]+ 968.41946 289.7
[M+HCOO]- 1030.4204 311.3
[M+CH3COO]- 1044.4361 312.4
[M+Na-2H]- 1006.3969 358.0
[M]+ 985.42165 348.0
[M]- 985.42275 348.0
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.