CID 21576447

[d-asp3]mc-rr

Structural Information

Molecular Formula
C48H73N13O12
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)/C
InChI
InChI=1S/C48H73N13O12/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(64)59-35(45(69)70)19-20-39(63)61(6)30(5)42(66)55-29(4)41(65)58-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKey
UNKUVURYGRFCIZ-LTPNNWFFSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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

1
References

4
Patents

1023.5502 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.5575 311.9
[M+Na]+ 1046.5394 308.5
[M-H]- 1022.5429 301.8
[M+NH4]+ 1041.5840 306.8
[M+K]+ 1062.5134 290.3
[M+H-H2O]+ 1006.5475 277.0
[M+HCOO]- 1068.5484 306.5
[M+CH3COO]- 1082.5641 308.3
[M+Na-2H]- 1044.5249 327.1
[M]+ 1023.5497 320.7
[M]- 1023.5507 320.7
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

patents stripe