CID 474055

Cdr2.ame(45-50)

Structural Information

Molecular Formula
C50H74N12O14S2
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)CCCCN)CO)CCCCN)O
InChI
InChI=1S/C50H74N12O14S2/c1-28(64)41-49(74)56-33(12-5-7-19-51)43(68)54-24-40(66)62-21-9-14-39(62)48(73)58-36(25-63)45(70)55-34(13-6-8-20-52)44(69)60-37(46(71)57-35(50(75)76)23-30-15-17-31(65)18-16-30)26-77-78-27-38(47(72)61-41)59-42(67)32(53)22-29-10-3-2-4-11-29/h2-4,10-11,15-18,28,32-39,41,63-65H,5-9,12-14,19-27,51-53H2,1H3,(H,54,68)(H,55,70)(H,56,74)(H,57,71)(H,58,73)(H,59,67)(H,60,69)(H,61,72)(H,75,76)/t28-,32+,33+,34+,35+,36+,37+,38+,39-,41+/m1/s1
InChIKey
OYERTRYXMHYFQW-VQAKXNOLSA-N
Compound name
(2S)-2-[[(6S,9S,12R,17R,20S,23S,26R)-6,20-bis(4-aminobutyl)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-2,5,8,11,19,22,25-heptaoxo-14,15-dithia-1,4,7,10,18,21,24-heptazabicyclo[24.3.0]nonacosane-17-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1130.4889 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.4962 303.0
[M+Na]+ 1153.4781 305.4
[M-H]- 1129.4816 295.3
[M+NH4]+ 1148.5227 301.0
[M+K]+ 1169.4521 291.0
[M+H-H2O]+ 1113.4862 270.6
[M+HCOO]- 1175.4871 300.7
[M+CH3COO]- 1189.5028 302.5
[M+Na-2H]- 1151.4636 315.2
[M]+ 1130.4884 321.1
[M]- 1130.4894 321.1
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.