CID 102316967

Dtxsid701334712

Structural Information

Molecular Formula
C49H73N13O13
SMILES
C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C
InChI
InChI=1S/C49H73N13O13/c1-7-32-43(68)56-29(5)42(67)60-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-11-21-54-48(50)51)44(69)59-33(28(4)41(66)61-36(46(71)72)19-20-39(64)57-32)18-17-26(2)23-27(3)38(75-30(6)63)24-31-13-9-8-10-14-31/h7-10,13-14,17-18,23,27-29,33-38H,11-12,15-16,19-22,24-25H2,1-6H3,(H,56,68)(H,57,64)(H,58,65)(H,59,69)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+,32-7-/t27-,28-,29+,33-,34-,35-,36+,37+,38-/m0/s1
InChIKey
XHKHVZRIQATICZ-WJRNFUSKSA-N
Compound name
(2Z,5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.545 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5523 310.4
[M+Na]+ 1074.5342 305.8
[M-H]- 1050.5377 300.9
[M+NH4]+ 1069.5788 305.0
[M+K]+ 1090.5082 288.6
[M+H-H2O]+ 1034.5423 274.8
[M+HCOO]- 1096.5432 304.7
[M+CH3COO]- 1110.5589 306.5
[M+Na-2H]- 1072.5197 326.0
[M]+ 1051.5445 318.1
[M]- 1051.5455 318.1
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.