CID 146683859

[mser7]mc-rr

Structural Information

Molecular Formula
C49H77N13O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C49H77N13O13/c1-26(23-27(2)37(75-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(65)60-35(46(71)72)19-20-38(64)62(6)36(25-63)45(70)56-30(5)42(67)59-34(16-12-22-55-49(52)53)44(69)61-39(47(73)74)29(4)41(66)58-33(43(68)57-32)15-11-21-54-48(50)51/h8-10,13-14,17-18,23,27-30,32-37,39,63H,11-12,15-16,19-22,24-25H2,1-7H3,(H,56,70)(H,57,68)(H,58,66)(H,59,67)(H,60,65)(H,61,69)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,26-23+/t27-,28-,29-,30+,32-,33-,34-,35+,36-,37-,39+/m0/s1
InChIKey
KHCVWMNMBLYWTO-UCXDALDESA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-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

1055.5764 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.5837 315.8
[M+Na]+ 1078.5656 312.2
[M-H]- 1054.5691 305.9
[M+NH4]+ 1073.6102 310.6
[M+K]+ 1094.5396 294.3
[M+H-H2O]+ 1038.5737 281.3
[M+HCOO]- 1100.5746 310.2
[M+CH3COO]- 1114.5903 311.9
[M+Na-2H]- 1076.5511 331.6
[M]+ 1055.5759 322.9
[M]- 1055.5769 322.9
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.