CID 123741

D(ch2)5tyr(et)vavp

Structural Information

Molecular Formula
C53H77N13O11S2
SMILES
CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC3(CCCCC3)CC(=O)N2)C(=O)N4CCC[C@H]4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5
InChI
InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35?,36-,37-,38-,39-,40-,44-/m0/s1
InChIKey
SDFJYGJKEXYVCG-HQAJSCLBSA-N
Compound name
(2S)-N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

0
Patents

1135.5306 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.5379 312.6
[M+Na]+ 1158.5198 315.4
[M-H]- 1134.5233 308.0
[M+NH4]+ 1153.5644 312.1
[M+K]+ 1174.4938 301.3
[M+H-H2O]+ 1118.5279 280.2
[M+HCOO]- 1180.5288 311.4
[M+CH3COO]- 1194.5445 312.9
[M+Na-2H]- 1156.5053 332.6
[M]+ 1135.5301 340.6
[M]- 1135.5311 340.6
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

patents stripe