CID 476749

Kvfgrcql

Structural Information

Molecular Formula
C42H71N13O10S
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C42H71N13O10S/c1-23(2)19-30(41(64)65)53-38(61)28(15-16-32(45)56)51-39(62)31(22-66)54-37(60)27(14-10-18-48-42(46)47)50-33(57)21-49-36(59)29(20-25-11-6-5-7-12-25)52-40(63)34(24(3)4)55-35(58)26(44)13-8-9-17-43/h5-7,11-12,23-24,26-31,34,66H,8-10,13-22,43-44H2,1-4H3,(H2,45,56)(H,49,59)(H,50,57)(H,51,62)(H,52,63)(H,53,61)(H,54,60)(H,55,58)(H,64,65)(H4,46,47,48)/t26-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKey
QYAUCOADKNVPCM-LOIOPFQMSA-N
Compound name
(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

949.5168 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.52408 309.5
[M+Na]+ 972.50602 303.2
[M-H]- 948.50952 315.7
[M+NH4]+ 967.55062 311.2
[M+K]+ 988.47996 304.1
[M+H-H2O]+ 932.51406 286.5
[M+HCOO]- 994.51500 310.1
[M+CH3COO]- 1008.5307 311.4
[M+Na-2H]- 970.49147 356.2
[M]+ 949.51625 351.0
[M]- 949.51735 351.0
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.