CID 131698157

130836-24-7

Structural Information

Molecular Formula
C44H71N17O10S2
SMILES
CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCCN=C(N)N
InChI
InChI=1S/C44H71N17O10S2/c1-3-23(2)34-41(70)56-27(13-8-16-53-44(50)51)37(66)58-29(19-32(46)62)38(67)59-30(22-73-72-21-25(45)35(64)57-28(39(68)60-34)18-24-10-5-4-6-11-24)42(71)61-17-9-14-31(61)40(69)55-26(12-7-15-52-43(48)49)36(65)54-20-33(47)63/h4-6,10-11,23,25-31,34H,3,7-9,12-22,45H2,1-2H3,(H2,46,62)(H2,47,63)(H,54,65)(H,55,69)(H,56,70)(H,57,64)(H,58,66)(H,59,67)(H,60,68)(H4,48,49,52)(H4,50,51,53)/t23-,25-,26-,27-,28-,29-,30-,31-,34?/m0/s1
InChIKey
JKEUQCIEHDEIGL-GTAFVVGJSA-N
Compound name
(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1061.5011 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.5084 312.7
[M+Na]+ 1084.4903 311.2
[M-H]- 1060.4938 307.1
[M+NH4]+ 1079.5349 310.9
[M+K]+ 1100.4643 304.3
[M+H-H2O]+ 1044.4984 281.7
[M+HCOO]- 1106.4993 309.8
[M+CH3COO]- 1120.5150 311.1
[M+Na-2H]- 1082.4758 337.5
[M]+ 1061.5006 337.2
[M]- 1061.5016 337.2
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.