CID 155802391

[d-asp(3),admadda5]mc-rr

Structural Information

Molecular Formula
C49H73N13O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C49H73N13O13/c1-26(23-27(2)38(75-31(6)63)24-32-13-9-8-10-14-32)17-18-33-28(3)41(66)60-36(46(71)72)19-20-40(65)62(7)30(5)43(68)56-29(4)42(67)59-35(16-12-22-55-49(52)53)45(70)61-37(47(73)74)25-39(64)57-34(44(69)58-33)15-11-21-54-48(50)51/h8-10,13-14,17-18,23,27-29,33-38H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+/t27-,28-,29+,33-,34-,35-,36+,37+,38-/m0/s1
InChIKey
WFXCZYYAJSAVET-KZHDJXOLSA-N
Compound name
(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]-1,5,19-trimethyl-2-methylidene-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

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5523 314.6
[M+Na]+ 1074.5342 310.5
[M-H]- 1050.5377 305.5
[M+NH4]+ 1069.5788 309.5
[M+K]+ 1090.5082 292.2
[M+H-H2O]+ 1034.5423 279.5
[M+HCOO]- 1096.5432 309.1
[M+CH3COO]- 1110.5589 310.9
[M+Na-2H]- 1072.5197 330.4
[M]+ 1051.5445 323.3
[M]- 1051.5455 323.3
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.