CID 37056

9015-82-1

Structural Information

Molecular Formula
C53H76N14O12
SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C7CCC(=O)N7
InChI
InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)
InChIKey
UUUHXMGGBIUAPW-UHFFFAOYSA-N
Compound name
1-[1-[2-[[5-amino-2-[[1-[5-(diaminomethylideneamino)-2-[[1-[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

16231
References

48264
Patents

1100.5767 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.5840 304.2
[M+Na]+ 1123.5659 300.7
[M-H]- 1099.5694 306.2
[M+NH4]+ 1118.6105 304.9
[M+K]+ 1139.5399 312.1
[M+H-H2O]+ 1083.5740 277.9
[M+HCOO]- 1145.5749 303.7
[M+CH3COO]- 1159.5906 305.0
[M+Na-2H]- 1121.5514 316.2
[M]+ 1100.5762 333.5
[M]- 1100.5772 333.5
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.